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  <div class="section" id="freesurface">
<h1>FreeSurface<a class="headerlink" href="#freesurface" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="atomman.defect.FreeSurface">
<em class="property">class </em><code class="sig-prename descclassname">atomman.defect.</code><code class="sig-name descname">FreeSurface</code><span class="sig-paren">(</span><em class="sig-param">hkl</em>, <em class="sig-param">ucell</em>, <em class="sig-param">cutboxvector='c'</em>, <em class="sig-param">maxindex=None</em>, <em class="sig-param">conventional_setting='p'</em>, <em class="sig-param">tol=1e-07</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.defect.FreeSurface" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference external" href="https://docs.python.org/3/library/functions.html#object" title="(in Python v3.9)"><code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></a></p>
<p>Class for generating free surface atomic configurations using clean planar slices.</p>
<dl class="method">
<dt id="atomman.defect.FreeSurface.conventional_setting">
<em class="property">property </em><code class="sig-name descname">conventional_setting</code><a class="headerlink" href="#atomman.defect.FreeSurface.conventional_setting" title="Permalink to this definition">¶</a></dt>
<dd><p>The lattice setting/centering associated with the conventional cell (used if ucell is primitive)</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)">str</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.cutboxvector">
<em class="property">property </em><code class="sig-name descname">cutboxvector</code><a class="headerlink" href="#atomman.defect.FreeSurface.cutboxvector" title="Permalink to this definition">¶</a></dt>
<dd><p>The box vector for the cut direction.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#str" title="(in Python v3.9)">str</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.cutindex">
<em class="property">property </em><code class="sig-name descname">cutindex</code><a class="headerlink" href="#atomman.defect.FreeSurface.cutindex" title="Permalink to this definition">¶</a></dt>
<dd><p>The Cartesian index for the cut direction.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.9)">int</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.hkl">
<em class="property">property </em><code class="sig-name descname">hkl</code><a class="headerlink" href="#atomman.defect.FreeSurface.hkl" title="Permalink to this definition">¶</a></dt>
<dd><p>Crystal plane in Miller or Miller-Bravais indices</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)">list</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.rcell">
<em class="property">property </em><code class="sig-name descname">rcell</code><a class="headerlink" href="#atomman.defect.FreeSurface.rcell" title="Permalink to this definition">¶</a></dt>
<dd><p>the rotated cell to use in building the defect system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference internal" href="atomman.System.html#atomman.System" title="atomman.System">atomman.System</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.rcellwidth">
<em class="property">property </em><code class="sig-name descname">rcellwidth</code><a class="headerlink" href="#atomman.defect.FreeSurface.rcellwidth" title="Permalink to this definition">¶</a></dt>
<dd><p>The width of rcell in the cutindex direction.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)">float</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.shifts">
<em class="property">property </em><code class="sig-name descname">shifts</code><a class="headerlink" href="#atomman.defect.FreeSurface.shifts" title="Permalink to this definition">¶</a></dt>
<dd><p>All shift values that place the fault halfway between atomic layers in rcell.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)">list</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.surface">
<code class="sig-name descname">surface</code><span class="sig-paren">(</span><em class="sig-param">shift=None</em>, <em class="sig-param">vacuumwidth=None</em>, <em class="sig-param">minwidth=None</em>, <em class="sig-param">sizemults=None</em>, <em class="sig-param">even=False</em><span class="sig-paren">)</span><a class="headerlink" href="#atomman.defect.FreeSurface.surface" title="Permalink to this definition">¶</a></dt>
<dd><p>Generates and returns a free surface atomic system.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>shift</strong> (<em>array-like object</em><em>, </em><em>optional</em>) – Applies a shift to all atoms. Different values allow for free surfaces with
different termination planes to be selected.</p></li>
<li><p><strong>vacuumwidth</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)"><em>float</em></a><em>, </em><em>optional</em>) – If given, the free surface is created by modifying the system’s box to insert
a region of vacuum with this width. This is typically used for DFT calculations
where it is computationally preferable to insert a vacuum region and keep all
dimensions periodic.</p></li>
<li><p><strong>sizemults</strong> (<a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#list" title="(in Python v3.9)"><em>list</em></a><em> or </em><a class="reference external" href="https://docs.python.org/3/library/stdtypes.html#tuple" title="(in Python v3.9)"><em>tuple</em></a><em>, </em><em>optional</em>) – The three System.supersize multipliers [a_mult, b_mult, c_mult] to use on the
rotated cell to build the final system. Note that the cutboxvector sizemult
must be an integer and not a tuple.  Default value is [1, 1, 1].</p></li>
<li><p><strong>minwidth</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)"><em>float</em></a><em>, </em><em>optional</em>) – If given, the sizemult along the cutboxvector will be selected such that the
width of the resulting final system in that direction will be at least this
value. If both sizemults and minwidth are given, then the larger of the two
in the cutboxvector direction will be used.</p></li>
<li><p><strong>even</strong> (<a class="reference external" href="https://docs.python.org/3/library/functions.html#bool" title="(in Python v3.9)"><em>bool</em></a><em>, </em><em>optional</em>) – A True value means that the sizemult for cutboxvector will be made an even
number by adding 1 if it is odd.  Default value is False.</p></li>
</ul>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p>The free surface atomic system.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference internal" href="atomman.System.html#atomman.System" title="atomman.System">atomman.System</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.surfacearea">
<em class="property">property </em><code class="sig-name descname">surfacearea</code><a class="headerlink" href="#atomman.defect.FreeSurface.surfacearea" title="Permalink to this definition">¶</a></dt>
<dd><p>The surface area of one of the hkl planes.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference external" href="https://docs.python.org/3/library/functions.html#float" title="(in Python v3.9)">float</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.system">
<em class="property">property </em><code class="sig-name descname">system</code><a class="headerlink" href="#atomman.defect.FreeSurface.system" title="Permalink to this definition">¶</a></dt>
<dd><p>The built free surface system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference internal" href="atomman.System.html#atomman.System" title="atomman.System">atomman.System</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.transform">
<em class="property">property </em><code class="sig-name descname">transform</code><a class="headerlink" href="#atomman.defect.FreeSurface.transform" title="Permalink to this definition">¶</a></dt>
<dd><p>The Cartesian transformation tensor associated with rotating from ucell to rcell</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>numpy.ndarray</p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.ucell">
<em class="property">property </em><code class="sig-name descname">ucell</code><a class="headerlink" href="#atomman.defect.FreeSurface.ucell" title="Permalink to this definition">¶</a></dt>
<dd><p>The unit cell to use in building the defect system.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p><a class="reference internal" href="atomman.System.html#atomman.System" title="atomman.System">atomman.System</a></p>
</dd>
</dl>
</dd></dl>

<dl class="method">
<dt id="atomman.defect.FreeSurface.uvws">
<em class="property">property </em><code class="sig-name descname">uvws</code><a class="headerlink" href="#atomman.defect.FreeSurface.uvws" title="Permalink to this definition">¶</a></dt>
<dd><p>The conventional Miller or Miller-Bravais crystal vectors associated with the rcell box vectors.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>numpy.ndarray</p>
</dd>
</dl>
</dd></dl>

</dd></dl>

</div>


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